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Details of : 1-Methoxycyclohexene
Canonical Smiles : COC1=CCCCC1
Inchi Key : HZFQGYWRFABYSR-UHFFFAOYSA-N
IUPAC : 1-methoxycyclohexene
Pubchem ID : 70264
Smiles : COC1=CCCCC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 112.09
Volume : 127.226
Density : 0.881
nHA : 1
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 0
TPSA : 9.23
logS : -1.543
logP: 2.126
logD7.4 : 1.852
ABSORPTION
Caco-2 Permeability : -4.429
MDCK Permeability : 0.0000240275
Pgp-inhibitor : 0.002
Pgp-substrate : 0.02
HIA : 0.005
F20% : 0.027
F30% : 0.914
DISTRIBUTION
PPB : 0.655695
VD : 1.931
BBB Penetration : 0.989
Fu : 0.370303
METABOLISM
CYP 1A2 inhibitor : 0.795
CYP 1A2 substrate : 0.841
CYP 2C19 inhibitor : 0.237
CYP 2C19 substrate : 0.897
CYP 2C9 inhibitor : 0.029
CYP 2C9 substrate : 0.771
CYP 2D6 inhibitor : 0.117
CYP 2D6 substrate : 0.88
CYP 3A4 inhibitor : 0.055
CYP 3A4 substrate : 0.246
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MEDICINAL CHEMISTRY
QED : 0.504
SAscore : 2.619
Fsp : 0.714
MCE-18 : 6.667
NPscore : 0.957
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.859
DILI : 0.037
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.508
Skin Sensitization : 0.964
Carcinogencity : 0.654
Eye Corrosion : 0.941
Eye Irritation : 0.99
Respiratory Toxicity : 0.929
Bioconcentration Factor : 0.759
IGC50 : 2.476
LC50FM : 2.786
LC50DM : 3.582
NR-AR : 0.026
NR-AR-LBD: 0.002
NR-AhR : 0.013
NR-Aromatase : 0.013
NR-ER : 0.066
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.003
SR-ARE : 0.022
SR-ATAD5 : 0.006
SR-HSE : 0.057
SR-MMP : 0.003
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.166
t1/2 : 0.722
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